Information card for entry 4348024

Structure parameters

• Formula: C32 H22 N6 O4 Ru
• Calculated formula: C32 H22 N6 O4 Ru
• SMILES: [Ru]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccc(C(=O)[O-])cc1c1[n]3ccc(c1)C(=O)[O-]
• Title of publication: Evidence for Cation-Controlled Excited-State Localization in a Ruthenium Polypyridyl Compound.
• Authors of publication: Beauvilliers, Evan E.; Meyer, Gerald J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 15
• Pages of publication: 7517 - 7526
• a: 22.771 ± 0.004 Å
• b: 13.153 ± 0.0014 Å
• c: 15.402 ± 0.002 Å
• α: 90°
• β: 130.597 ± 0.008°
• γ: 90°
• Cell volume: 3502.7 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No